methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

C21H25ClN6O5S — CID 53085096

IUPACmethyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C21H25ClN6O5S/c1-4-27(5-2)34(31,32)15-7-9-19-18(13-15)25-26-28(19)11-10-23-21(30)24-17-12-14(22)6-8-16(17)20(29)33-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,23,24,30)
InChIKeyIHBWSXALZSTBJL-UHFFFAOYSA-N
MW508.99 g/mol
LogP2.72
Rot. Bonds9

About methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (PubChem CID 53085096) has the molecular formula C21H25ClN6O5S and a molecular weight of 508.99 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
PubChem CID53085096
Molecular FormulaC21H25ClN6O5S
Molecular Weight508.99 g/mol
Exact Mass508.13
IUPAC Namemethyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C21H25ClN6O5S/c1-4-27(5-2)34(31,32)15-7-9-19-18(13-15)25-26-28(19)11-10-23-21(30)24-17-12-14(22)6-8-16(17)20(29)33-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,23,24,30)
InChIKeyIHBWSXALZSTBJL-UHFFFAOYSA-N
XLogP2.72
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53085095
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53084988
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110987
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
N-(5-chloro-2-pyridinyl)-4-[5-(diethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077742
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (CID 53085096) is methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The InChIKey is IHBWSXALZSTBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O5S/c1-4-27(5-2)34(31,32)15-7-9-19-18(13-15)25-26-28(19)11-10-23-21(30)24-17-12-14(22)6-8-16(17)20(29)33-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,23,24,30).
What are the key properties of methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate has a molecular weight of 508.99 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 53085096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).